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Chemical ID: 5643676

c1cc(ccc1C(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)Br

Chemical ID:

5643676

Name [?]:

None

SMILES [?]:

c1cc(ccc1C(=O)COC(=O)c2ccc3c(c2)nc4n(c3=O)CCCCC4)Br

InChi [?]:

InChI=1/C22H19BrN2O4/c23-16-8-5-14(6-9-16)19(26)13-29-22(28)15-7-10-17-18(12-15)24-20-4-2-1-3-11-25(20)21(17)27/h5-10,12H,1-4,11,13H2

InChi Info:

AuxInfo=1/0/N:26,27,25,28,1,5,14,2,4,15,24,18,9,6,13,3,16,17,7,20,22,11,29,19,21,8,23,12,10/E:(5,6)(8,9)/rA:29nCCCCCCCOCOCOCCCCCCNCNCOCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s20;s16s21;d22;s21;s24;s25;s26;s20s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₉BrN₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6672
Area:	626.48
Solvation:	-3.99481
Coulombic:	-50.3297

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.301
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.83
LogP (Chemaxon):	3.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value